[gpaw-users] [gpaw-developers] dump the charge density or wavefunction during the SCF iteration.

[Ask Hjorth Larsen]

Hi

2012/11/21 Chengjun Jin <chej at fysik.dtu.dk>:
> Hi,
>
> Is there anyway to dump the charge density or wavefunction during the SCF iteration,say dump it after each iteration, before the convergence is reached?   Later on, we restart the calculation from this charge density or wavefunction.
>
> Regards,
> Chengjun

You can "attach" any function.  See:

  https://wiki.fysik.dtu.dk/gpaw/devel/paw.html#gpaw.paw.PAW.attach

Just write the function so it saves a gpw or gets the density directly, etc.

Regards
Ask